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Title: Materials Data on Li3FeF6 by Materials Project

Abstract

Li3FeF6 is Ilmenite-like structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Li1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Li–F bond distances ranging from 1.95–2.28 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded in an octahedral geometry to six equivalent F1- atoms. All Fe–F bond lengths are 1.95 Å. In the second Fe3+ site, Fe3+ is bonded in an octahedral geometry to six equivalent F1- atoms. All Fe–F bond lengths are 1.96 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to three equivalent Li1+ and one Fe3+ atom to form a mixture of distorted edge and corner-sharing FLi3Fe trigonal pyramids. In the second F1- site, F1- is bonded to three equivalent Li1+ and one Fe3+ atom to form a mixture of distorted edge and corner-sharing FLi3Fe tetrahedra.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-777459
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Li3FeF6; F-Fe-Li
OSTI Identifier:
1305093
DOI:
10.17188/1305093

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Li3FeF6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1305093.
Persson, Kristin, & Project, Materials. Materials Data on Li3FeF6 by Materials Project. United States. doi:10.17188/1305093.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Li3FeF6 by Materials Project". United States. doi:10.17188/1305093. https://www.osti.gov/servlets/purl/1305093. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1305093,
title = {Materials Data on Li3FeF6 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Li3FeF6 is Ilmenite-like structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Li1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Li–F bond distances ranging from 1.95–2.28 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded in an octahedral geometry to six equivalent F1- atoms. All Fe–F bond lengths are 1.95 Å. In the second Fe3+ site, Fe3+ is bonded in an octahedral geometry to six equivalent F1- atoms. All Fe–F bond lengths are 1.96 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to three equivalent Li1+ and one Fe3+ atom to form a mixture of distorted edge and corner-sharing FLi3Fe trigonal pyramids. In the second F1- site, F1- is bonded to three equivalent Li1+ and one Fe3+ atom to form a mixture of distorted edge and corner-sharing FLi3Fe tetrahedra.},
doi = {10.17188/1305093},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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